CID 493347

3-methylsulfanyl-5-[4-(4-phenoxybutoxy)phenyl]isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C21H20N2O2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCCCOC3=CC=CC=C3
InChI
InChI=1S/C21H20N2O2S2/c1-26-21-19(15-22)20(27-23-21)16-9-11-18(12-10-16)25-14-6-5-13-24-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-14H2,1H3
InChIKey
AUGSXDUILDEWCL-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-(4-phenoxybutoxy)phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.09662 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10390 199.0
[M+Na]+ 419.08584 210.1
[M-H]- 395.08934 206.1
[M+NH4]+ 414.13044 210.5
[M+K]+ 435.05978 202.1
[M+H-H2O]+ 379.09388 184.3
[M+HCOO]- 441.09482 209.0
[M+CH3COO]- 455.11047 207.3
[M+Na-2H]- 417.07129 196.5
[M]+ 396.09607 200.4
[M]- 396.09717 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.